Iron in the structure of Mutation Of Alpha PHE55 of Methylamine Dehydrogenase Alters the Reorganization Energy and Electronic Coupling For Its Electron Transfer Reaction With Amicyanin (pdb 1mg3)

The binding sites of Iron atom in the structure of Mutation Of Alpha PHE55 of Methylamine Dehydrogenase Alters the Reorganization Energy and Electronic Coupling For Its Electron Transfer Reaction With Amicyanin (pdb code 1mg3). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1mg3 structure was solved by D.SUN, Z.W.CHEN, F.S.MATHEWS, V.L.DAVIDSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:

Resolution (A)

50.0-2.4

Space group

P1211

a (A)

79.520

b (A)

188.372

c (A)

127.366

alpha (°)

90.00

beta (°)

98.84

gamma (°)

90.00

Rfactor (%)

19.3

Rfree (%)

24.6

Iron Binding Sites:

Iron binding site 1 out of 4 in 1mg3

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1mg3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: D: His61, D: Met101, D: Hem200,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 D:His61

2.09

Fe

ND1 D:His61

4.31

Fe

CD2 D:His61

3.17

Fe

CE1 D:His61

3.11

Fe

CG D:His61

4.19

Fe

CB D:Met101

4.50

Fe

CE D:Met101

3.66

Fe

CG D:Met101

3.77

Fe

SD D:Met101

2.38

Fe

C2D D:Hem200

4.25

Fe

NC D:Hem200

2.00

Fe

CHB D:Hem200

3.41

Fe

CHC D:Hem200

3.41

Fe

C3D D:Hem200

4.24

Fe

NA D:Hem200

2.02

Fe

CHA D:Hem200

3.37

Fe

C2A D:Hem200

4.27

Fe

C1D D:Hem200

3.03

Fe

C4A D:Hem200

3.06

Fe

C4B D:Hem200

3.07

Fe

C3A D:Hem200

4.28

Fe

C4C D:Hem200

3.06

Fe

C2B D:Hem200

4.29

Fe

C1C D:Hem200

3.03

Fe

C2C D:Hem200

4.28

Fe

ND D:Hem200

1.96

Fe

CHD D:Hem200

3.39

Fe

C1B D:Hem200

3.05

Fe

NB D:Hem200

2.02

Fe

FE D:Hem200

0.00

Fe

C3C D:Hem200

4.29

Fe

C3B D:Hem200

4.28

Fe

C4D D:Hem200

3.01

Fe

C1A D:Hem200

3.03

interactive model:

Iron binding site 2 out of 4 in 1mg3

Click to enlarge

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1mg3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: H: His61, H: Met101, H: Hem200,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 H:His61

1.99

Fe

ND1 H:His61

4.22

Fe

CD2 H:His61

3.03

Fe

CE1 H:His61

3.05

Fe

CG H:His61

4.07

Fe

CB H:Met101

4.14

Fe

CE H:Met101

3.34

Fe

CG H:Met101

3.53

Fe

SD H:Met101

2.21

Fe

CA H:Met101

4.80

Fe

C2D H:Hem200

4.28

Fe

NC H:Hem200

2.02

Fe

CHB H:Hem200

3.39

Fe

CHC H:Hem200

3.43

Fe

C3D H:Hem200

4.28

Fe

NA H:Hem200

2.02

Fe

CHA H:Hem200

3.38

Fe

C2A H:Hem200

4.28

Fe

C1D H:Hem200

3.05

Fe

C4A H:Hem200

3.05

Fe

C4B H:Hem200

3.08

Fe

C3A H:Hem200

4.27

Fe

C4C H:Hem200

3.07

Fe

C2B H:Hem200

4.29

Fe

C1C H:Hem200

3.05

Fe

C2C H:Hem200

4.30

Fe

ND H:Hem200

1.98

Fe

CHD H:Hem200

3.41

Fe

C1B H:Hem200

3.04

Fe

NB H:Hem200

2.02

Fe

FE H:Hem200

0.00

Fe

C3C H:Hem200

4.30

Fe

C3B H:Hem200

4.29

Fe

C4D H:Hem200

3.03

Fe

C1A H:Hem200

3.03

interactive model:

Iron binding site 3 out of 4 in 1mg3

Click to enlarge

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1mg3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: L: His61, L: Met101, L: Hem200,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 L:His61

2.05

Fe

ND1 L:His61

4.24

Fe

CD2 L:His61

3.15

Fe

CE1 L:His61

3.03

Fe

CG L:His61

4.15

Fe

CB L:Met101

4.21

Fe

CE L:Met101

3.50

Fe

CG L:Met101

3.58

Fe

SD L:Met101

2.24

Fe

CA L:Met101

4.78

Fe

C2D L:Hem200

4.28

Fe

NC L:Hem200

2.01

Fe

CHB L:Hem200

3.38

Fe

CHC L:Hem200

3.40

Fe

C3D L:Hem200

4.28

Fe

NA L:Hem200

2.03

Fe

CHA L:Hem200

3.39

Fe

C2A L:Hem200

4.29

Fe

C1D L:Hem200

3.05

Fe

C4A L:Hem200

3.05

Fe

C4B L:Hem200

3.04

Fe

C3A L:Hem200

4.29

Fe

C4C L:Hem200

3.07

Fe

C2B L:Hem200

4.26

Fe

C1C L:Hem200

3.03

Fe

C2C L:Hem200

4.29

Fe

ND L:Hem200

1.98

Fe

CHD L:Hem200

3.40

Fe

C1B L:Hem200

3.02

Fe

NB L:Hem200

2.00

Fe

FE L:Hem200

0.00

Fe

C3C L:Hem200

4.30

Fe

C3B L:Hem200

4.25

Fe

C4D L:Hem200

3.03

Fe

C1A L:Hem200

3.05

interactive model:

Iron binding site 4 out of 4 in 1mg3

Click to enlarge

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1mg3. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: P: His61, P: Met101, P: Hem200,